methyl 2-isothiocyanato-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxylate

• ChemBase编号: 27650
• 分子式: C13H15NO2S2
• 平均质量: 281.3937
• 单一同位素质量: 281.05442073
• SMILES: c1(c(c2c(s1)CCCCCC2)C(=O)OC)N=C=S
• Canonical SMILES: S=C=Nc1sc2c(c1C(=O)OC)CCCCCC2
• InChI: InChI=1S/C13H15NO2S2/c1-16-13(15)11-9-6-4-2-3-5-7-10(9)18-12(11)14-8-17/h2-7H2,1H3
• InChIKey: RWSOHHLCOWETST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-isothiocyanato-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxylate
• IUPAC传统名: methyl 2-isothiocyanato-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxylate
• 别名: Methyl 2-isothiocyanato-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

登记号

• MDL号: MFCD03945232
• PubChem SID: 160990957
• PubChem CID: 3251003

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.418817
• LogD (pH = 7.4): 5.418817
• Log P: 5.418817
• 摩尔折射率: 78.0342 cm^3
• 极化性: 29.299452 Å^3
• 极化表面积: 38.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false